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Ac3HgIr

Alexandria ALEX

Alex-ID: agm003708482 · Space group: C2/m (#12)

Basic Information

Formula
Ac3HgIr
Alex-ID
agm003708482
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.86
ų
Cell a
6.0234
Å
Cell b
7.3489
Å
Cell c
9.5898
Å
α angle
111.08
°
β angle
90.03
°
γ angle
114.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3HgIr
Ac
6.00 · 60.0%
Hg
2.00 · 20.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.4839
eV/atom
Corrected total energy
-47.9335
eV
Raw total energy
-47.9335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
7.9080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1197_spg12

Decomposition

AcHg Ac2Ir

Computed at

2022-04-30 08:30:31.151486

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003708482).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003708482
data_agm003708482
_cell_length_a     6.02338
_cell_length_b     7.34893
_cell_length_c     9.58981
_cell_angle_alpha  111.07797
_cell_angle_beta   90.02942
_cell_angle_gamma  114.17809
_cell_volume       355.85848
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.37622 0.75203 0.09819 1.00000
  Ac2 Ac 0.16224 0.32498 0.64285 1.00000
  Ac3 Ac 0.89477 0.78982 0.78007 1.00000
  Ac4 Ac 0.10523 0.21018 0.21993 1.00000
  Ac5 Ac 0.62378 0.24797 0.90181 1.00000
  Ac6 Ac 0.83776 0.67502 0.35715 1.00000
  Hg1 Hg 0.61252 0.22567 0.46107 1.00000
  Hg2 Hg 0.38748 0.77433 0.53893 1.00000
  Ir1 Ir 0.86823 0.73610 0.07254 1.00000
  Ir2 Ir 0.13177 0.26390 0.92746 1.00000
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